防腐剂苯甲酸与人血清白蛋白相互作用

doi:10.19894/j.issn.1000-0518.200377

摘要/Abstract

摘要： 为研究食品防腐剂苯甲酸在人体内的转运和降解机制,在人体血液的生理条件下运用荧光光谱法和分子对接、分子动力学模拟和丙氨酸突变扫描等方法研究了苯甲酸与人血清白蛋白(Human Serum Albumin,HSA)相互作用机理。结果表明:苯甲酸和HSA的结合为静态猝灭过程,不同条件下结合常数K_A均大于1.0×10⁴ L/mol,结合位点数约为1,结合位点为Site II;根据Van't Hoff方程和分子动力学模拟发现两者结合主要促进作用力是静电作用力,抑制力是极性溶剂化能,且是自由能降低的自发反应;分子对接结果显示复合物中苯甲酸与ARG186形成1个氢键,丙氨酸突变扫描计算显示ASP108、GLN425和GLV459是结合的关键氨基酸。

关键词: 苯甲酸, 人血清白蛋白, 荧光猝灭, 分子对接, 分子动力学模拟

Abstract: In order to study the transport and degradation mechanism of food preservative benzoic acid in the body, the interaction between benzoic acid and human serum albumin (HSA) is investigated by fluorescence spectroscopy, molecular docking, molecular dynamics simulation and alanine mutation scanning under the body physiological conditions. Results show that the quenching of HSA by benzoic acid is a static process, the binding constant K_A is larger than 10⁴ L/mol at different temperatures, the number of binding sites is approximate to 1, and the binding takes place primarily in site II; Van't Hoff equation and molecular dynamics indicate that the electrostatic force is the main promoting force, the polar solvation energy is the main resistance force, and the binding is a spontaneous reaction with free energy reduction; the molecular docking results show that benzoic acid form a hydrogen bond with ARG186. Besides, ASP108, GLN425 and GLV459 are proved to be the key amino acids for binding through alanine mutation scanning calculation.

Key words: Benzoic acid, Human serum albumin, Fluorescence quenching, Molecular docking, Molecular dynamics simulation

中图分类号:

O643.1

邓培渊, 袁伟, 李长看, 陈龙欣, 杨莹莹. 防腐剂苯甲酸与人血清白蛋白相互作用[J]. 应用化学, 2021, 38(8): 1014-1021.

DENG Pei-Yuan, YUAN Wei, LI Chang-Kan, CHEN Long-Xin, YANG Ying-Ying. Interaction Between Preservative Benzoic Acid and Human Serum Albumin[J]. Chinese Journal of Applied Chemistry, 2021, 38(8): 1014-1021.

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